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No axis derivatives in hessian calculation #231

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Merged
ErolBa merged 2 commits into from
Mar 3, 2026
Merged

No axis derivatives in hessian calculation #231

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241d45e
Removed derivatives of the coordinate axis from calculation of the
ErolBa Mar 3, 2026
b3c3b9b
Updated code for saving force and force_gradient. Functionality uncha…
ErolBa Mar 3, 2026
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1 change: 1 addition & 0 deletions src/global.f90
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Expand Up @@ -743,6 +743,7 @@ module allglobal
REAL, allocatable :: dessian3D(:,:) !< derivative Hessian 3D

REAL, allocatable :: force_final(:) !< Final force on the interfaces [inface*mode]
REAL, allocatable :: force_final_grad(:, :) !< Final force gradient on the interfaces
!> @}

!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!
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11 changes: 10 additions & 1 deletion src/hesian.f90
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Expand Up @@ -35,7 +35,7 @@ subroutine hesian( NGdof, position, Mvol, mn, LGdof )
dFFdRZ,HdFFdRZ, dBBdmp, dmupfdx, hessian, dessian, Lhessianallocated, psifactor, &
hessian2D,dessian2D,Lhessian2Dallocated, &
Lhessian3Dallocated,denergydrr, denergydrz,denergydzr,denergydzz, &
LocalConstraint
LocalConstraint, dRodR, dRodZ, dZodR, dZodZ, dRadR, dRadZ, dZadR, dZadZ

use sphdf5, only : write_stability

Expand Down Expand Up @@ -241,6 +241,15 @@ subroutine hesian( NGdof, position, Mvol, mn, LGdof )
!endif
!This step cleared.

dRodR = 0.0
dZodR = 0.0
dRodZ = 0.0
dZodZ = 0.0
dRadR = 0.0
dRadZ = 0.0
dZadR = 0.0
dZadZ = 0.0

LComputeDerivatives = .true. !; position(0) = zero ! this is not used; 11 Aug 14;
LComputeAxis = .false.
WCALL( hesian, dforce, ( NGdof, position(0:NGdof), force(0:NGdof), LComputeDerivatives, LComputeAxis) ) ! calculate force-imbalance & hessian;
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4 changes: 2 additions & 2 deletions src/sphdf5.f90
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Expand Up @@ -1042,7 +1042,7 @@ subroutine hdfint
TT, &
beltramierror, &
IPDt, dlambdaout, lmns, &
force_final, hessian, NGdof
force_final, force_final_grad, NGdof

LOCALS

Expand Down Expand Up @@ -1171,7 +1171,7 @@ subroutine hdfint

if( Lcheck.eq.7 ) then
HWRITERV(grpOutput, NGdof+1, force_final, force_final(0:NGdof))
HWRITERA( grpOutput, NGdof, NGdof, force_final_grad, hessian(1:NGdof,1:NGdof) )
HWRITERA( grpOutput, NGdof, NGdof, force_final_grad, force_final_grad(1:NGdof,1:NGdof) )
end if

HCLOSEGRP( grpOutput )
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6 changes: 5 additions & 1 deletion src/xspech.f90
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Expand Up @@ -319,7 +319,7 @@ subroutine spec
version, &
MPI_COMM_SPEC, &
force_final, Lhessianallocated, LocalConstraint, hessian, dBBdmp, dFFdRZ, dmupfdx, &
dRodR, dRodZ, dZodR, dZodZ, dRadR, dRadZ, dZadR, dZadZ, dessian, LGdof
dRodR, dRodZ, dZodR, dZodZ, dRadR, dRadZ, dZadR, dZadZ, dessian, LGdof, force_final_grad

!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!

Expand Down Expand Up @@ -514,6 +514,10 @@ subroutine spec
WCALL( xspech, dforce, ( NGdof, position(0:NGdof), force_final(0:NGdof), LComputeDerivatives, LComputeAxis) )
Lfindzero = Lfindzero_temp

! Save force gradient for output to .h5 file
SALLOCATE( force_final_grad, (1:NGdof,1:NGdof), zero )
force_final_grad(1:NGdof,1:NGdof) = hessian(1:NGdof,1:NGdof)

else
SALLOCATE( force_final, (0:NGdof), zero )

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